2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine

C15H21N3O — CID 79964558

IUPAC2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(CN3CCCCCCC3)nc2c1
InChIInChI=1S/C15H21N3O/c16-12-6-7-14-13(10-12)17-15(19-14)11-18-8-4-2-1-3-5-9-18/h6-7,10H,1-5,8-9,11,16H2
InChIKeyVSNRWMPLDWHKAA-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.18
Rot. Bonds2

About 2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine

2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine (PubChem CID 79964558) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine
PubChem CID79964558
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(CN3CCCCCCC3)nc2c1
InChIInChI=1S/C15H21N3O/c16-12-6-7-14-13(10-12)17-15(19-14)11-18-8-4-2-1-3-5-9-18/h6-7,10H,1-5,8-9,11,16H2
InChIKeyVSNRWMPLDWHKAA-UHFFFAOYSA-N
XLogP3.18
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(8-azaspiro[4.5]decan-8-ylmethyl)-1,3-benzoxazol-5-amine
CID 79959976
2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazol-5-amine
CID 79959773
2-[4-[(5-amino-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]ethanol
CID 79964992
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-1,3-benzoxazol-5-amine
CID 115558977
2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 114462412
2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-amine
CID 79964226
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzoxazol-5-amine
CID 79959759
2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 71915904
2-(azocan-1-yl)-1,3-benzoxazol-5-amine
CID 79884635
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-1,3-benzoxazol-5-amine
CID 79959744
2-(azetidin-1-ylmethyl)-N-methyl-1,3-benzoxazol-5-amine
CID 167253315
2-(oxazinan-2-ylmethyl)-1,3-benzoxazol-6-amine
CID 113375424

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine (CID 79964558) is 2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine is Nc1ccc2oc(CN3CCCCCCC3)nc2c1.
What is the InChIKey of 2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine?
The InChIKey is VSNRWMPLDWHKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c16-12-6-7-14-13(10-12)17-15(19-14)11-18-8-4-2-1-3-5-9-18/h6-7,10H,1-5,8-9,11,16H2.
What are the key properties of 2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine?
2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine has a molecular weight of 259.35 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79964558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).